2-Aminoacetophenone hydrochloride - CAS 5468-37-1
Catalog: |
BB028770 |
Product Name: |
2-Aminoacetophenone hydrochloride |
CAS: |
5468-37-1 |
Synonyms: |
2-amino-1-phenylethanone;hydrochloride |
IUPAC Name: | 2-amino-1-phenylethanone;hydrochloride |
Description: | Mixed Salt of α-Aminoacetophenone, used in the preparation og pseudopeptidic inhibitors of human sirtuins1-3. This action effectually displays antiproliferative protperties in cancer cells. Also used in the preparation of dual δ/μopiod receptor agonists. |
Molecular Weight: | 171.62 |
Molecular Formula: | C8H10ClNO |
Canonical SMILES: | C1=CC=C(C=C1)C(=O)CN.Cl |
InChI: | InChI=1S/C8H9NO.ClH/c9-6-8(10)7-4-2-1-3-5-7;/h1-5H,6,9H2;1H |
InChI Key: | CVXGFPPAIUELDV-UHFFFAOYSA-N |
Boiling Point: | 247.3 ℃ at 760 mmHg |
Melting Point: | 194 ℃ |
Purity: | 96 % |
Density: | 1.084 g/cm3 |
Appearance: | Off-white crystalline |
Storage: | Refrigerator (+4 ℃) |
MDL: | MFCD00012873 |
LogP: | 2.33030 |
GHS Hazard Statement: | H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
30599194 | 20190315 | End-product inhibition of skatole-metabolising enzymes CYP1A, CYP2A19 and CYP2E1 in porcine and piscine hepatic microsomes | Toxicology letters |
23571415 | 20130601 | Structure-based identification of OATP1B1/3 inhibitors | Molecular pharmacology |
23086840 | 20130101 | QSAR and metabolic assessment tools in the assessment of genotoxicity | Methods in molecular biology (Clifton, N.J.) |
21701048 | 20111201 | Potential sources of 2-aminoacetophenone to confound the Pseudomonas aeruginosa breath test, including analysis of a food challenge study | Journal of breath research |
21829370 | 20110801 | A quorum sensing regulated small volatile molecule reduces acute virulence and promotes chronic infection phenotypes | PLoS pathogens |
Complexity: | 116 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 171.0450916 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 171.0450916 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 43.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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